3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

C17H22FN5O3 — CID 46897989

IUPAC3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C17H22FN5O3/c1-26-15-13-11(16(24)23(20)17(25)22(13)10-2-3-10)6-12(18)14(15)21-5-4-9(7-19)8-21/h6,9-10H,2-5,7-8,19-20H2,1H3/t9-/m0/s1
InChIKeyWWJJMIXOFUVRBI-VIFPVBQESA-N
MW363.39 g/mol
LogP0.14
Rot. Bonds4

About 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione

3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 46897989) has the molecular formula C17H22FN5O3 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID46897989
Molecular FormulaC17H22FN5O3
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C17H22FN5O3/c1-26-15-13-11(16(24)23(20)17(25)22(13)10-2-3-10)6-12(18)14(15)21-5-4-9(7-19)8-21/h6,9-10H,2-5,7-8,19-20H2,1H3/t9-/m0/s1
InChIKeyWWJJMIXOFUVRBI-VIFPVBQESA-N
XLogP0.14
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 46897989) is 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is WWJJMIXOFUVRBI-VIFPVBQESA-N. The full InChI is InChI=1S/C17H22FN5O3/c1-26-15-13-11(16(24)23(20)17(25)22(13)10-2-3-10)6-12(18)14(15)21-5-4-9(7-19)8-21/h6,9-10H,2-5,7-8,19-20H2,1H3/t9-/m0/s1.
What are the key properties of 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 363.39 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 46897989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).